(3aS,6aS)-2-(2,5-dimethylfuran-3-carbonyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 395793
• 分子式: C15H20N2O6S
• 平均质量: 356.3941
• 单一同位素质量: 356.10420737
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(oc(c3)C)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O)C
• InChI: InChI=1S/C15H20N2O6S/c1-9-4-12(10(2)23-9)13(18)16-5-11-6-17(24(3,21)22)8-15(11,7-16)14(19)20/h4,11H,5-8H2,1-3H3,(H,19,20)/t11-,15-/m0/s1
• InChIKey: RKTMUZIJWMHJSO-NHYWBVRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(2,5-dimethylfuran-3-carbonyl)-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(2,5-dimethylfuran-3-carbonyl)-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(2,5-dimethyl-3-furoyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 108.13 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.26

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 4.082221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6413167
• LogD (pH = 7.4): -4.320625
• Log P: -1.2105933
• 摩尔折射率: 85.2844 cm^3
• 极化性: 32.89996 Å^3
• 极化表面积: 108.13 Å^2